logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC00424561

 MMsINC code: MMs02681573
Type: Neutral
Formula: C16H23N5OS
SMILES:   S=C1Nc2ncccc2C(=O)N1CCCN1CCN(CC1)CC
InChI:   InChI=1/C16H23N5OS/c1-2-19-9-11-20(12-10-19)7-4-8-21-15(22)13-5-3-6-17-14(13)18-16(21)23/h3,5-6H,2,4,7-12H2,1H3,(H,17,18,23)

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=52.2542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.46 g/mol  logS: -2.59359  SlogP: 1.2618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539216  Sterimol/B1: 2.21183  Sterimol/B2: 3.69195  Sterimol/B3: 3.70502
  Sterimol/B4: 7.68062  Sterimol/L: 17.5835 
 
 Surface and Volume Properties
  Accessible surface: 586.48  Positive charged surface: 429.194  Negative charged surface: 157.286  Volume: 321.375
  Hydrophobic surface: 414.892  Hydrophilic surface: 171.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02681574
PUBCHEM-ZINC00424561